azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
TL;DR: azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate (CAS 72705-22-7) is a chemical compound with molecular formula C12H18N2O6S and molecular weight 318.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
Also Known As: Ammonium 5-methoxy-2-methyl-4-(3-oxobutanamido)benzenesulfonate, 3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium salt, EC 276-769-3, O331, 1-(2-bromonaphthalen-1-yl)naphthalen-2-ol
| Molecular Formula | C12H18N2O6S |
|---|---|
| Molecular Weight | 318.09 g/mol |
| LogP | 1.20152 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 318.08856 |
| Heavy Atoms | 21 |
| Complexity | 456.0 |
Chemical Identifiers
| CAS Number | 72705-22-7 |
|---|---|
| SMILES | CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)CC(=O)C.[NH4+] |
| InChIKey | ZPDRZMNAFLBUOA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate (CAS 72705-22-7), with molecular formula C12H18N2O6S and molecular weight 318.09 g/mol. IUPAC: azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate.
Chemical Property Profile of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
Property Insights of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate
The XLogP value of 1.20152 suggests moderate lipophilicity, balancing water solubility and membrane permeability for azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate. Following Lipinski's Rule of Five, azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The CAS number of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate is 72705-22-7.
What is the molecular formula of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The molecular formula of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate is C12H18N2O6S.
What is the molecular weight of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The molecular weight of azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate is 318.09 g/mol.
Where can I buy azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
You can request a quote for azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for azanium 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.